zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate

C50H36N4O4Zn — CID 139261967

IUPACzinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C50H37N4O4.Zn/c1-29-5-9-31(10-6-29)45-37-21-22-38(51-37)46(32-11-7-30(2)8-12-32)40-24-26-42(53-40)48(34-15-19-36(20-16-34)50(56)58-4)44-28-27-43(54-44)47(41-25-23-39(45)52-41)33-13-17-35(18-14-33)49(55)57-3;/h5-28H,1-4H3,(H-,51,52,53,54,55,56);/q-1;+2/p-1/b45-37-,45-39-,46-38-,46-40-,47-41-,47-43-,48-42-,48-44-;
InChIKeyPDUHVIFLKGATKM-QUEIEKNASA-M
MW822.25 g/mol
LogP10.77
Rot. Bonds6

About zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate

zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate (PubChem CID 139261967) has the molecular formula C50H36N4O4Zn and a molecular weight of 822.25 g/mol. Its IUPAC name is zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate.

Molecular Properties

Compound Namezinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate
PubChem CID139261967
Molecular FormulaC50H36N4O4Zn
Molecular Weight822.25 g/mol
Exact Mass820.20
IUPAC Namezinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C50H37N4O4.Zn/c1-29-5-9-31(10-6-29)45-37-21-22-38(51-37)46(32-11-7-30(2)8-12-32)40-24-26-42(53-40)48(34-15-19-36(20-16-34)50(56)58-4)44-28-27-43(54-44)47(41-25-23-39(45)52-41)33-13-17-35(18-14-33)49(55)57-3;/h5-28H,1-4H3,(H-,51,52,53,54,55,56);/q-1;+2/p-1/b45-37-,45-39-,46-38-,46-40-,47-41-,47-43-,48-42-,48-44-;
InChIKeyPDUHVIFLKGATKM-QUEIEKNASA-M
XLogP10.77
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.25
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate with MolForge

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Related Compounds

Methyl 2,6-diphenylpyridine-4-carboxylate
CID 12183952
manganese(III)-tetrakis(4-benzoic acid)porphyrin
CID 135961166
Methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 5184531
8-(4-(Methoxycarbonyl)phenyl)-1,3,5,7-tetramethyl-4,4-difluoro-3a, 4a-diaza-4-bora-s-indacene
CID 73353679
CID 16667712
CID 16667712
Meso-tetra(4-carboxyphenyl)porphine tetramethyl ester
CID 135414044
5-(4-Methoxycarbonylphenyl)-10,15,20-triphenylporphyrin
CID 135471107
Mntbap
CID 6610341
Mn(III)TBAP (chloride)
CID 16760566
Mn-TCPP
CID 23789711
Methyl 4-[(3-butylisoquinolin-1-yl)methyl]benzoate
CID 18999082
Pt(II) meso-Tetra (4-carboxyphenyl) porphine
CID 10942060

Frequently Asked Questions

What is the IUPAC name of zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate?
The IUPAC name of zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate (CID 139261967) is zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate.
What is the SMILES notation for zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate?
The canonical SMILES for zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)OC)cc4)c4ccc([n-]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate?
The InChIKey is PDUHVIFLKGATKM-QUEIEKNASA-M. The full InChI is InChI=1S/C50H37N4O4.Zn/c1-29-5-9-31(10-6-29)45-37-21-22-38(51-37)46(32-11-7-30(2)8-12-32)40-24-26-42(53-40)48(34-15-19-36(20-16-34)50(56)58-4)44-28-27-43(54-44)47(41-25-23-39(45)52-41)33-13-17-35(18-14-33)49(55)57-3;/h5-28H,1-4H3,(H-,51,52,53,54,55,56);/q-1;+2/p-1/b45-37-,45-39-,46-38-,46-40-,47-41-,47-43-,48-42-,48-44-;.
What are the key properties of zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate?
zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate has a molecular weight of 822.25 g/mol, XLogP of 10.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc methyl 4-[10-(4-methoxycarbonylphenyl)-15,20-bis(4-methylphenyl)porphyrin-21,23-diid-5-yl]benzoate is sourced from PubChem (CID 139261967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).